6NVH
| FGFR4 complex with N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-methylphenyl)acrylamide | Descriptor: | Fibroblast growth factor receptor 4, N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide, SULFATE ION | Authors: | Lin, X, Smaill, J.B, Squire, C.J. | Deposit date: | 2019-02-05 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4. Acs Med.Chem.Lett., 10, 2019
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6NVJ
| FGFR4 complex with N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-fluorophenyl)acrylamide | Descriptor: | Fibroblast growth factor receptor 4, N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-fluorophenyl]propanamide, SULFATE ION | Authors: | Lin, X, Smaill, J.B, Squire, C.J, Yosaatmadja, Y. | Deposit date: | 2019-02-05 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4. Acs Med.Chem.Lett., 10, 2019
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6NVL
| FGFR1 complex with N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-methylphenyl)acrylamide | Descriptor: | Fibroblast growth factor receptor 1, N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide, SULFATE ION | Authors: | Lin, X, Smaill, J.B, Squire, C.J. | Deposit date: | 2019-02-05 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4. Acs Med.Chem.Lett., 10, 2019
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6NVG
| FGFR4 complex with N-(3,5-dichloro-2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)phenyl)acrylamide | Descriptor: | Fibroblast growth factor receptor 4, N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide, SULFATE ION | Authors: | Lin, X, Smaill, J.B, Squire, C.J, Yosaatmadja, Y. | Deposit date: | 2019-02-05 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4. Acs Med.Chem.Lett., 10, 2019
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6NVK
| FGFR4 complex with BLU-554, N-((3S,4S)-3-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)tetrahydro-2H-pyran-4-yl)acrylamide | Descriptor: | Fibroblast growth factor receptor 4, N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide, SULFATE ION | Authors: | Lin, X, Smaill, J.B, Squire, C.J, Yosaatmadja, Y. | Deposit date: | 2019-02-05 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4. Acs Med.Chem.Lett., 10, 2019
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6NVI
| FGFR4 complex with N-(3-chloro-2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-5-fluorophenyl)acrylamide | Descriptor: | Fibroblast growth factor receptor 4, N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide, SULFATE ION | Authors: | Lin, X, Smaill, J.B, Squire, C.J, Yosaatmadja, Y. | Deposit date: | 2019-02-05 | Release date: | 2019-07-10 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.117 Å) | Cite: | Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4. Acs Med.Chem.Lett., 10, 2019
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5UR1
| FGFR1 kinase domain complex with SN37333 in reversible binding mode | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1 | Authors: | Yosaatmadja, Y, Paik, W.-K, Smaill, J.B, Squire, C.J. | Deposit date: | 2017-02-09 | Release date: | 2017-05-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 2-Oxo-3, 4-dihydropyrimido[4, 5-d]pyrimidinyl derivatives as new irreversible pan fibroblast growth factor receptor (FGFR) inhibitors. Eur J Med Chem, 135, 2017
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6C1C
| FGFR1 kinase complex with inhibitor SN37116 | Descriptor: | 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION | Authors: | Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | Deposit date: | 2018-01-04 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Understanding the structural requirements for covalent inhibition of FGFR1-3 To Be Published
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6C1B
| FGFR1 kinase complex with inhibitor SN37118 | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1 | Authors: | Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | Deposit date: | 2018-01-04 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Understanding the structural requirements for covalent inhibition of FGFR1-3 To Be Published
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6C18
| FGFR1 kinase complex with inhibitor SN37115 | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION | Authors: | Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | Deposit date: | 2018-01-04 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Understanding the structural requirements for covalent inhibition of FGFR1-3 To Be Published
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6C19
| FGFR1 kinase complex with inhibitor SN36985 | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION | Authors: | Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | Deposit date: | 2018-01-04 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Understanding the structural requirements for covalent inhibition of FGFR1-3 To Be Published
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6C1O
| FGFR1 kinase domain complexed with FIIN-1 | Descriptor: | Fibroblast growth factor receptor 1, N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide, SULFATE ION | Authors: | Kalyukina, M, Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | Deposit date: | 2018-01-05 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | A new class of FGFR1 inhibitors To Be Published
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3BI6
| Wee1 kinase complex with inhibitor PD352396 | Descriptor: | 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamide, CHLORIDE ION, Wee1-like protein kinase | Authors: | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | Deposit date: | 2007-11-29 | Release date: | 2007-12-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Synthesis and structure-activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases. Bioorg.Med.Chem.Lett., 18, 2008
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3BIZ
| Wee1 kinase complex with inhibitor PD331618 | Descriptor: | 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione, CHLORIDE ION, Wee1-like protein kinase | Authors: | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | Deposit date: | 2007-12-02 | Release date: | 2007-12-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Synthesis and structure-activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases. Bioorg.Med.Chem.Lett., 18, 2008
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2IO6
| Wee1 kinase complexed with inhibitor PD330961 | Descriptor: | 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE, Wee1-like protein kinase | Authors: | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | Deposit date: | 2006-10-10 | Release date: | 2007-09-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases. Eur.J.Med.Chem., 43, 2008
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2IN6
| Wee1 kinase complex with inhibitor PD311839 | Descriptor: | 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID, Wee1-like protein kinase | Authors: | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | Deposit date: | 2006-10-05 | Release date: | 2007-09-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases. Eur.J.Med.Chem., 43, 2008
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4WUN
| Structure of FGFR1 in complex with AZD4547 (N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE) at 1.65 angstrom | Descriptor: | Fibroblast growth factor receptor 1, N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide | Authors: | Squire, C.J, Yosaatmadja, C.J. | Deposit date: | 2014-11-02 | Release date: | 2014-11-19 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | The 1.65 angstrom resolution structure of the complex of AZD4547 with the kinase domain of FGFR1 displays exquisite molecular recognition. Acta Crystallogr.,Sect.D, 71, 2015
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8W5C
| Crystal structure of FGFR4 kinase domain in complex with 8K | Descriptor: | Fibroblast growth factor receptor 4, N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-yl-pyrrolo[3,2-b]pyridine-3-carboxamide | Authors: | Zhang, Z.M, Huang, H.S. | Deposit date: | 2023-08-26 | Release date: | 2024-07-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity. J.Med.Chem., 67, 2024
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5XXH
| Crystal Structure Analysis of the CBP | Descriptor: | (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, CREB-binding protein, ... | Authors: | Xiang, Q, Zhang, Y, Wang, C, Song, M. | Deposit date: | 2017-07-04 | Release date: | 2018-06-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and optimization of 1-(1H-indol-1-yl)ethanone derivatives as CBP/EP300 bromodomain inhibitors for the treatment of castration-resistant prostate cancer. Eur J Med Chem, 147, 2018
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4ZAU
| AZD9291 complex with wild type EGFR | Descriptor: | Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | Authors: | Squire, C.J, Yosaatmadja, Y, Flanagan, J.U, McKeage, M. | Deposit date: | 2015-04-14 | Release date: | 2015-11-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Binding mode of the breakthrough inhibitor AZD9291 to epidermal growth factor receptor revealed. J.Struct.Biol., 192, 2015
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7DTZ
| FGFR4 complex with a covalent inhibitor | Descriptor: | Fibroblast growth factor receptor 4, N-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide, SULFATE ION | Authors: | Chen, X.J, Dai, S.Y, Chen, Y.H. | Deposit date: | 2021-01-07 | Release date: | 2021-04-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Investigation of Covalent Warheads in the Design of 2-Aminopyrimidine-based FGFR4 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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8KH6
| Crystal structure of FGFR4 kinase domain with 8r | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ... | Authors: | Lin, Q.M, Chen, X.J, Chen, Y.H. | Deposit date: | 2023-08-21 | Release date: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity. J.Med.Chem., 67, 2024
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8KH7
| Crystal structure of FGFR4 kinase domain with 8zc | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ... | Authors: | Lin, Q.M, Chen, X.J, Chen, Y.H. | Deposit date: | 2023-08-21 | Release date: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity. J.Med.Chem., 67, 2024
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8KH9
| Crystal structure of FGFR4(V550M) kinase domain with 8z | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ... | Authors: | Lin, Q.M, Chen, X.J, Chen, Y.H. | Deposit date: | 2023-08-21 | Release date: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity. J.Med.Chem., 67, 2024
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8KH8
| Crystal structure of FGFR4(V550L) kinase domain with 8z | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ... | Authors: | Lin, Q.M, Chen, X.J, Chen, Y.H. | Deposit date: | 2023-08-21 | Release date: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity. J.Med.Chem., 67, 2024
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